(2R,3R)-1'-(1H-pyrazole-3-carbonyl)-3-(1,2,3,6-tetrahydropyridin-1-yl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase ID: 611531
• Molecular Formular: C22H26N4O2
• Molecular Mass: 378.46744
• Monoisotopic Mass: 378.20557609
• SMILES: C12([C@H]([C@@H](c3c1cccc3)N1CC=CCC1)O)CCN(C(=O)c1n[nH]cc1)CC2
• Canonical SMILES: O[C@H]1[C@H](N2CCC=CC2)c2c(C31CCN(CC3)C(=O)c1n[nH]cc1)cccc2
• InChI: InChI=1S/C22H26N4O2/c27-20-19(25-12-4-1-5-13-25)16-6-2-3-7-17(16)22(20)9-14-26(15-10-22)21(28)18-8-11-23-24-18/h1-4,6-8,11,19-20,27H,5,9-10,12-15H2,(H,23,24)/t19-,20+/m1/s1
• InChIKey: BAXNMPXXQGMPDZ-UXHICEINSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R)-1'-(1H-pyrazole-3-carbonyl)-3-(1,2,3,6-tetrahydropyridin-1-yl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC Traditional name: (2R,3R)-3-(3,6-dihydro-2H-pyridin-1-yl)-1'-(1H-pyrazole-3-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• Synonyms: (2R*,3R*)-3-(3,6-dihydro-1(2H)-pyridinyl)-1'-(1H-pyrazol-3-ylcarbonyl)-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.337799
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3521515
• LogD (pH = 7.4): 0.29153934
• Log P: 1.5858642
• Molar Refractivity: 110.2993 cm^3
• Polarizability: 41.383717 Å^3
• Polar Surface Area: 72.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.28
• LOG S: -3.05
• Polar Surface Area: 72.46 Å^2
• Rotatable Bonds: 2